LAMMPS (18 Feb 2020)
Lattice spacing in x,y,z = 1.6796 1.6796 1.6796
Created orthogonal box = (0 0 0) to (6.71838 6.71838 6.71838)
  1 by 1 by 2 MPI processor grid
Created 256 atoms
  create_atoms CPU = 0.000265157 secs
Neighbor list info ...
  update every 20 steps, delay 0 steps, check no
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 2.8
  ghost atom cutoff = 2.8
  binsize = 1.4, bins = 5 5 5
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair lj/cut, perpetual
      attributes: half, newton on
      pair build: half/bin/atomonly/newton
      stencil: half/bin/3d/newton
      bin: standard
Setting up Verlet run ...
  Unit style    : lj
  Current step  : 0
  Time step     : 0.005
Per MPI rank memory allocation (min/avg/max) = 2.624 | 2.624 | 2.624 Mbytes
Step Temp E_pair E_mol TotEng Press 
       0         1.44   -6.7733681            0   -4.6218056   -5.0244179 
      10    1.1298532   -6.3095502            0   -4.6213906   -2.6058175 
Loop time of 0.00115264 on 2 procs for 10 steps with 256 atoms

Performance: 3747912.946 tau/day, 8675.724 timesteps/s
94.5% CPU use with 2 MPI tasks x no OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.00074885 | 0.00075021 | 0.00075156 |   0.0 | 65.09
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.00031829 | 0.00031943 | 0.00032056 |   0.0 | 27.71
Output  | 9.306e-06  | 2.6673e-05 | 4.4041e-05 |   0.0 |  2.31
Modify  | 2.0684e-05 | 2.0891e-05 | 2.1098e-05 |   0.0 |  1.81
Other   |            | 3.544e-05  |            |       |  3.07

Nlocal:    128 ave 128 max 128 min
Histogram: 2 0 0 0 0 0 0 0 0 0
Nghost:    1109 ave 1109 max 1109 min
Histogram: 2 0 0 0 0 0 0 0 0 0
Neighs:    4992 ave 4992 max 4992 min
Histogram: 2 0 0 0 0 0 0 0 0 0

Total # of neighbors = 9984
Ave neighs/atom = 39
Neighbor list builds = 0
Dangerous builds not checked
Setting up Verlet run ...
  Unit style    : lj
  Current step  : 10
  Time step     : 0.005
Per MPI rank memory allocation (min/avg/max) = 2.624 | 2.624 | 2.624 Mbytes
Step Temp E_pair E_mol TotEng Press 
      10    1.1298532   -6.3095502            0   -4.6213906   -2.6058175 
      20    0.6239063    -5.557644            0   -4.6254403   0.97451173 
Loop time of 0.00120443 on 2 procs for 10 steps with 256 atoms

Performance: 3586761.860 tau/day, 8302.689 timesteps/s
95.5% CPU use with 2 MPI tasks x no OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.00087798 | 0.00091359 | 0.0009492  |   0.0 | 75.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.00016739 | 0.00020368 | 0.00023997 |   0.0 | 16.91
Output  | 1.0124e-05 | 3.0513e-05 | 5.0901e-05 |   0.0 |  2.53
Modify  | 1.89e-05   | 1.9812e-05 | 2.0725e-05 |   0.0 |  1.64
Other   |            | 3.683e-05  |            |       |  3.06

Nlocal:    128 ave 134 max 122 min
Histogram: 1 0 0 0 0 0 0 0 0 1
Nghost:    1109 ave 1115 max 1103 min
Histogram: 1 0 0 0 0 0 0 0 0 1
Neighs:    4976 ave 5205 max 4747 min
Histogram: 1 0 0 0 0 0 0 0 0 1

Total # of neighbors = 9952
Ave neighs/atom = 38.875
Neighbor list builds = 0
Dangerous builds not checked
Setting up Verlet run ...
  Unit style    : lj
  Current step  : 20
  Time step     : 0.005
Per MPI rank memory allocation (min/avg/max) = 2.624 | 2.624 | 2.624 Mbytes
Step Temp E_pair E_mol TotEng Press 
      20    0.6239063   -5.5404291            0   -4.6082254    1.0394285 
      21   0.63845863   -5.5628733            0   -4.6089263   0.99398278 
Loop time of 0.000206062 on 2 procs for 1 steps with 256 atoms

Performance: 2096456.406 tau/day, 4852.908 timesteps/s
94.1% CPU use with 2 MPI tasks x no OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.00012947 | 0.00013524 | 0.00014101 |   0.0 | 65.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 1.858e-05  | 2.4113e-05 | 2.9647e-05 |   0.0 | 11.70
Output  | 8.699e-06  | 2.4204e-05 | 3.9708e-05 |   0.0 | 11.75
Modify  | 2.34e-06   | 2.3705e-06 | 2.401e-06  |   0.0 |  1.15
Other   |            | 2.013e-05  |            |       |  9.77

Nlocal:    128 ave 135 max 121 min
Histogram: 1 0 0 0 0 0 0 0 0 1
Nghost:    1109 ave 1116 max 1102 min
Histogram: 1 0 0 0 0 0 0 0 0 1
Neighs:    4852.5 ave 5106 max 4599 min
Histogram: 1 0 0 0 0 0 0 0 0 1

Total # of neighbors = 9705
Ave neighs/atom = 37.9102
Force on 1 atom via extract_atom: -18.109
Force on 1 atom via extract_variable: -18.109
Neighbor list builds = 0
Dangerous builds not checked
Force on 1 atom via extract_atom: 26.9581
Force on 1 atom via extract_variable: 26.9581
Setting up Verlet run ...
  Unit style    : lj
  Current step  : 21
  Time step     : 0.005
Per MPI rank memory allocation (min/avg/max) = 2.624 | 2.624 | 2.624 Mbytes
Step Temp E_pair E_mol TotEng Press 
      21   0.63845863   -5.5628733            0   -4.6089263   0.99398278 
      31    0.7494946   -5.7306417            0   -4.6107913   0.41043597 
Loop time of 0.00119048 on 2 procs for 10 steps with 256 atoms

Performance: 3628802.105 tau/day, 8400.005 timesteps/s
98.0% CPU use with 2 MPI tasks x no OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.00085276 | 0.00089699 | 0.00094123 |   0.0 | 75.35
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.00016896 | 0.00021444 | 0.00025992 |   0.0 | 18.01
Output  | 9.413e-06  | 2.5939e-05 | 4.2465e-05 |   0.0 |  2.18
Modify  | 1.8977e-05 | 2.0009e-05 | 2.1042e-05 |   0.0 |  1.68
Other   |            | 3.31e-05   |            |       |  2.78

Nlocal:    128 ave 135 max 121 min
Histogram: 1 0 0 0 0 0 0 0 0 1
Nghost:    1109 ave 1116 max 1102 min
Histogram: 1 0 0 0 0 0 0 0 0 1
Neighs:    4844 ave 5096 max 4592 min
Histogram: 1 0 0 0 0 0 0 0 0 1

Total # of neighbors = 9688
Ave neighs/atom = 37.8438
Neighbor list builds = 0
Dangerous builds not checked
Setting up Verlet run ...
  Unit style    : lj
  Current step  : 31
  Time step     : 0.005
Per MPI rank memory allocation (min/avg/max) = 2.624 | 2.624 | 2.624 Mbytes
Step Temp E_pair E_mol TotEng Press 
      31    0.7494946   -5.7306417            0   -4.6107913   0.41043597 
      51   0.71349216   -5.6772387            0   -4.6111811   0.52117681 
Loop time of 0.00252603 on 2 procs for 20 steps with 256 atoms

Performance: 3420382.192 tau/day, 7917.551 timesteps/s
99.2% CPU use with 2 MPI tasks x no OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.0016245  | 0.0017014  | 0.0017784  |   0.2 | 67.36
Neigh   | 0.00025359 | 0.0002563  | 0.00025901 |   0.0 | 10.15
Comm    | 0.00036863 | 0.00045124 | 0.00053385 |   0.0 | 17.86
Output  | 9.839e-06  | 2.8031e-05 | 4.6223e-05 |   0.0 |  1.11
Modify  | 3.7027e-05 | 3.9545e-05 | 4.2063e-05 |   0.0 |  1.57
Other   |            | 4.948e-05  |            |       |  1.96

Nlocal:    128 ave 132 max 124 min
Histogram: 1 0 0 0 0 0 0 0 0 1
Nghost:    1100 ave 1101 max 1099 min
Histogram: 1 0 0 0 0 0 0 0 0 1
Neighs:    4850 ave 4953 max 4747 min
Histogram: 1 0 0 0 0 0 0 0 0 1

Total # of neighbors = 9700
Ave neighs/atom = 37.8906
Neighbor list builds = 1
Dangerous builds not checked
Setting up Verlet run ...
  Unit style    : lj
  Current step  : 51
  Time step     : 0.005
Per MPI rank memory allocation (min/avg/max) = 2.624 | 2.624 | 2.624 Mbytes
Step Temp E_pair E_mol TotEng Press 
      51   0.71349216   -5.6772387            0   -4.6111811   0.52117681 
      61   0.78045421   -5.7781094            0   -4.6120011  0.093808941 
Loop time of 0.00115444 on 2 procs for 10 steps with 256 atoms

Performance: 3742065.976 tau/day, 8662.190 timesteps/s
96.5% CPU use with 2 MPI tasks x no OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.00087346 | 0.00089311 | 0.00091275 |   0.0 | 77.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.00016192 | 0.0001823  | 0.00020269 |   0.0 | 15.79
Output  | 9.49e-06   | 2.6234e-05 | 4.2978e-05 |   0.0 |  2.27
Modify  | 1.9095e-05 | 1.9843e-05 | 2.0591e-05 |   0.0 |  1.72
Other   |            | 3.296e-05  |            |       |  2.85

Nlocal:    128 ave 132 max 124 min
Histogram: 1 0 0 0 0 0 0 0 0 1
Nghost:    1100 ave 1101 max 1099 min
Histogram: 1 0 0 0 0 0 0 0 0 1
Neighs:    4850 ave 4953 max 4747 min
Histogram: 1 0 0 0 0 0 0 0 0 1

Total # of neighbors = 9700
Ave neighs/atom = 37.8906
Neighbor list builds = 0
Dangerous builds not checked
Setting up Verlet run ...
  Unit style    : lj
  Current step  : 61
  Time step     : 0.005
Per MPI rank memory allocation (min/avg/max) = 2.624 | 2.624 | 2.624 Mbytes
Step Temp E_pair E_mol TotEng Press 
      61   0.78045421   -5.7781094            0   -4.6120011  0.093808941 
      81   0.77743907   -5.7735004            0   -4.6118971  0.090822641 
Loop time of 0.00244325 on 2 procs for 20 steps with 256 atoms

Performance: 3536279.919 tau/day, 8185.833 timesteps/s
99.0% CPU use with 2 MPI tasks x no OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.0016916  | 0.0017038  | 0.001716   |   0.0 | 69.73
Neigh   | 0.00025229 | 0.00025512 | 0.00025795 |   0.0 | 10.44
Comm    | 0.00035772 | 0.00036918 | 0.00038064 |   0.0 | 15.11
Output  | 1.0858e-05 | 2.7875e-05 | 4.4891e-05 |   0.0 |  1.14
Modify  | 3.817e-05  | 3.9325e-05 | 4.048e-05  |   0.0 |  1.61
Other   |            | 4.796e-05  |            |       |  1.96

Nlocal:    128 ave 128 max 128 min
Histogram: 2 0 0 0 0 0 0 0 0 0
Nghost:    1088.5 ave 1092 max 1085 min
Histogram: 1 0 0 0 0 0 0 0 0 1
Neighs:    4850.5 ave 4851 max 4850 min
Histogram: 1 0 0 0 0 0 0 0 0 1

Total # of neighbors = 9701
Ave neighs/atom = 37.8945
Neighbor list builds = 1
Dangerous builds not checked
Deleted 256 atoms, new total = 0
Setting up Verlet run ...
  Unit style    : lj
  Current step  : 81
  Time step     : 0.005
Per MPI rank memory allocation (min/avg/max) = 2.624 | 2.624 | 2.624 Mbytes
Step Temp E_pair E_mol TotEng Press 
      81    0.6239063   -5.5404291            0   -4.6082254    1.0394285 
      91   0.75393007   -5.7375259            0   -4.6110484   0.39357367 
Loop time of 0.00118092 on 2 procs for 10 steps with 256 atoms

Performance: 3658158.625 tau/day, 8467.960 timesteps/s
98.6% CPU use with 2 MPI tasks x no OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.0008476  | 0.00089265 | 0.00093771 |   0.0 | 75.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.00016335 | 0.00020946 | 0.00025557 |   0.0 | 17.74
Output  | 8.87e-06   | 2.5733e-05 | 4.2595e-05 |   0.0 |  2.18
Modify  | 1.8755e-05 | 1.9814e-05 | 2.0872e-05 |   0.0 |  1.68
Other   |            | 3.326e-05  |            |       |  2.82

Nlocal:    128 ave 135 max 121 min
Histogram: 1 0 0 0 0 0 0 0 0 1
Nghost:    1109 ave 1116 max 1102 min
Histogram: 1 0 0 0 0 0 0 0 0 1
Neighs:    4852.5 ave 5106 max 4599 min
Histogram: 1 0 0 0 0 0 0 0 0 1

Total # of neighbors = 9705
Ave neighs/atom = 37.9102
Neighbor list builds = 0
Dangerous builds not checked
Total wall time: 0:00:00
